vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 23:51:30 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.33 2 2.36 23 2.36 3 2.36 5 0.855 0.541 0.436- 51 1.66 6 2.36 27 2.36 18 2.38 6 0.103 0.537 0.308- 44 1.69 5 2.36 26 2.36 9 2.36 7 0.851 0.458 0.065- 13 2.34 16 2.36 9 2.36 30 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.33 6 2.36 28 2.36 7 2.36 10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.336 0.656 0.525- 76 1.59 78 1.62 43 1.62 74 1.69 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36 14 0.099 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.37 16 0.851 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36 17 0.101 0.541 0.824- 48 1.66 16 2.35 36 2.36 20 2.40 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.38 19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.465 0.693- 18 2.37 15 2.37 38 2.38 17 2.40 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36 26 0.354 0.539 0.433- 43 1.65 6 2.36 27 2.36 38 2.38 27 0.606 0.538 0.308- 52 1.68 5 2.36 26 2.36 30 2.36 28 0.350 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.602 0.459 0.193- 25 2.34 7 2.36 27 2.36 28 2.36 31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38 32 0.349 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39 33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.350 0.536 0.952- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.599 0.538 0.825- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.463 0.564- 23 2.37 40 2.38 20 2.38 26 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.599 0.658 0.744- 77 1.60 75 1.61 56 1.62 74 1.69 43 0.356 0.592 0.520- 11 1.62 26 1.65 44 0.111 0.590 0.212- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.047- 62 1.01 36 1.68 48 0.119 0.598 0.749- 63 0.97 17 1.66 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.848 0.595 0.523- 66 0.98 5 1.66 52 0.614 0.590 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.69 56 0.593 0.594 0.744- 42 1.62 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.011 0.593 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.020 0.622 0.739- 48 0.97 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.940 0.621 0.518- 51 0.98 67 0.513 0.593 0.153- 52 1.01 68 0.433 0.175 0.602- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.451 0.724 0.643- 74 1.04 74 0.458 0.683 0.639- 73 1.04 11 1.69 42 1.69 75 0.800 0.674 0.719- 42 1.61 76 0.379 0.680 0.393- 11 1.59 77 0.560 0.680 0.879- 42 1.60 78 0.129 0.668 0.542- 11 1.62 79 0.445 0.792 0.651- 80 1.63 80 0.576 0.785 0.533- 79 1.63 LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.848354750 0.307083000 0.063271540 0.848371020 0.385204570 0.444816530 0.098242550 0.306975280 0.193199860 0.098093990 0.383151130 0.318213920 0.854776760 0.540776850 0.435803370 0.102939640 0.537119800 0.307894250 0.850681130 0.458415330 0.064785830 0.844880440 0.229171350 0.442102070 0.099297210 0.458156960 0.193030520 0.094795860 0.228461110 0.314185080 0.335705790 0.656231860 0.525308070 0.848701140 0.307621910 0.564541660 0.849449780 0.383565790 0.938945060 0.098769910 0.307978750 0.693471030 0.099215740 0.385970650 0.812212840 0.851238530 0.537234690 0.949380010 0.100994390 0.541103190 0.824169240 0.849964390 0.463922470 0.562910200 0.844918010 0.228430670 0.942602210 0.098750080 0.464724350 0.693334370 0.095014190 0.229268590 0.814906520 0.348191990 0.306927150 0.063285280 0.348647060 0.384899470 0.444133200 0.598268350 0.307038070 0.193126700 0.598950690 0.383361190 0.317764390 0.354321730 0.538819650 0.432949310 0.606088120 0.537550640 0.308088680 0.349817530 0.457862000 0.066885610 0.344890670 0.229084780 0.442004270 0.601529430 0.458502370 0.192580050 0.594865750 0.228495940 0.314145930 0.348542430 0.307478360 0.564316400 0.348836490 0.383443670 0.939323770 0.598522130 0.307624030 0.693281960 0.599142070 0.385340730 0.812681020 0.349602100 0.536382770 0.951558250 0.598558660 0.538482320 0.825421000 0.348827070 0.463202770 0.563595710 0.344860820 0.228341270 0.942727310 0.599677300 0.463517620 0.692496140 0.594809090 0.229104740 0.814938350 0.599447740 0.657646720 0.743796480 0.356104460 0.592408220 0.519947970 0.111044260 0.589634440 0.212477910 0.334038840 0.177843320 0.541352720 0.083837020 0.176773630 0.216048740 0.362096740 0.588733880 0.046874790 0.118840400 0.597990360 0.749103480 0.333939190 0.176733370 0.041057410 0.084107790 0.178303870 0.714759420 0.848099680 0.594576430 0.522638430 0.613992580 0.589625530 0.211747350 0.833935000 0.177962740 0.541549540 0.584006410 0.176792920 0.216032950 0.861659930 0.589819320 0.044379130 0.592729350 0.593603420 0.744343040 0.833996000 0.176822600 0.040962000 0.583989720 0.178120640 0.714878670 0.011399830 0.593376040 0.152056580 0.933179730 0.174700070 0.601731870 0.182770470 0.173306390 0.155831530 0.261965580 0.593559980 0.106323960 0.020060950 0.621791010 0.739007010 0.932884750 0.173387820 0.101243290 0.183430870 0.174864900 0.654686570 0.940109680 0.621449340 0.517981600 0.512855450 0.593487930 0.152525850 0.433259310 0.174527000 0.601516270 0.682904150 0.173381600 0.155767060 0.761615450 0.593815780 0.104590860 0.432871700 0.173344920 0.101314480 0.683307910 0.174821300 0.654755610 0.450570620 0.723721530 0.642744720 0.458277190 0.682661290 0.638935440 0.800096370 0.673635150 0.719476330 0.378661370 0.680331840 0.392952130 0.560128700 0.679631200 0.879022450 0.128888260 0.668049340 0.541572150 0.444523530 0.792288920 0.650505760 0.576310870 0.784881680 0.533372310 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 1 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000 Length of vectors 0.065247746 0.039484802 0.046137123 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.065248 0.000000 0.000000 1.000000 0.000000 0.000000 0.046137 1.000000 0.065248 0.000000 0.046137 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204 number of dos NEDOS = 301 number of ions NIONS = 80 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 272160 max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525 dimension x,y,z NGX = 40 NGY = 126 NGZ = 54 dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108 support grid NGXF= 80 NGYF= 252 NGZF= 108 ions per type = 42 16 15 1 6 NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 16.00 1.00 14.00 19.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 326.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.12E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 26.29 177.42 Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331 Thomas-Fermi vector in A = 1.999610 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 41 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2103.27 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.06524775 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.04613712 0.250 0.06524775 0.00000000 0.04613712 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.50000000 0.00000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.84835475 0.30708300 0.06327154 0.84837102 0.38520457 0.44481653 0.09824255 0.30697528 0.19319986 0.09809399 0.38315113 0.31821392 0.85477676 0.54077685 0.43580337 0.10293964 0.53711980 0.30789425 0.85068113 0.45841533 0.06478583 0.84488044 0.22917135 0.44210207 0.09929721 0.45815696 0.19303052 0.09479586 0.22846111 0.31418508 0.33570579 0.65623186 0.52530807 0.84870114 0.30762191 0.56454166 0.84944978 0.38356579 0.93894506 0.09876991 0.30797875 0.69347103 0.09921574 0.38597065 0.81221284 0.85123853 0.53723469 0.94938001 0.10099439 0.54110319 0.82416924 0.84996439 0.46392247 0.56291020 0.84491801 0.22843067 0.94260221 0.09875008 0.46472435 0.69333437 0.09501419 0.22926859 0.81490652 0.34819199 0.30692715 0.06328528 0.34864706 0.38489947 0.44413320 0.59826835 0.30703807 0.19312670 0.59895069 0.38336119 0.31776439 0.35432173 0.53881965 0.43294931 0.60608812 0.53755064 0.30808868 0.34981753 0.45786200 0.06688561 0.34489067 0.22908478 0.44200427 0.60152943 0.45850237 0.19258005 0.59486575 0.22849594 0.31414593 0.34854243 0.30747836 0.56431640 0.34883649 0.38344367 0.93932377 0.59852213 0.30762403 0.69328196 0.59914207 0.38534073 0.81268102 0.34960210 0.53638277 0.95155825 0.59855866 0.53848232 0.82542100 0.34882707 0.46320277 0.56359571 0.34486082 0.22834127 0.94272731 0.59967730 0.46351762 0.69249614 0.59480909 0.22910474 0.81493835 0.59944774 0.65764672 0.74379648 0.35610446 0.59240822 0.51994797 0.11104426 0.58963444 0.21247791 0.33403884 0.17784332 0.54135272 0.08383702 0.17677363 0.21604874 0.36209674 0.58873388 0.04687479 0.11884040 0.59799036 0.74910348 0.33393919 0.17673337 0.04105741 0.08410779 0.17830387 0.71475942 0.84809968 0.59457643 0.52263843 0.61399258 0.58962553 0.21174735 0.83393500 0.17796274 0.54154954 0.58400641 0.17679292 0.21603295 0.86165993 0.58981932 0.04437913 0.59272935 0.59360342 0.74434304 0.83399600 0.17682260 0.04096200 0.58398972 0.17812064 0.71487867 0.01139983 0.59337604 0.15205658 0.93317973 0.17470007 0.60173187 0.18277047 0.17330639 0.15583153 0.26196558 0.59355998 0.10632396 0.02006095 0.62179101 0.73900701 0.93288475 0.17338782 0.10124329 0.18343087 0.17486490 0.65468657 0.94010968 0.62144934 0.51798160 0.51285545 0.59348793 0.15252585 0.43325931 0.17452700 0.60151627 0.68290415 0.17338160 0.15576706 0.76161545 0.59381578 0.10459086 0.43287170 0.17334492 0.10131448 0.68330791 0.17482130 0.65475561 0.45057062 0.72372153 0.64274472 0.45827719 0.68266129 0.63893544 0.80009637 0.67363515 0.71947633 0.37866137 0.68033184 0.39295213 0.56012870 0.67963120 0.87902245 0.12888826 0.66804934 0.54157215 0.44452353 0.79228892 0.65050576 0.57631087 0.78488168 0.53337231 position of ions in cartesian coordinates (Angst): 6.50102728 7.77724547 0.68569013 6.50115196 9.75576798 4.82059239 0.75284248 7.77451734 2.09375711 0.75170405 9.70376215 3.44856699 6.55023979 13.69582266 4.72291443 0.78883676 13.60320348 3.33673004 6.51885457 11.60991833 0.70210088 6.47440330 5.80403944 4.79117508 0.76092445 11.60337480 2.09192193 0.72643015 5.78605176 3.40490540 2.57254704 16.61985933 5.69290013 6.50368171 7.79089402 6.11808475 6.50941861 9.71426391 10.17559174 0.75688370 7.79993142 7.51532585 0.76030014 9.77516988 8.80216172 6.52312598 13.60611321 10.28867801 0.77393011 13.70408761 8.93173634 6.51336212 11.74939326 6.10040419 6.47469120 5.78528083 10.21522523 0.75673174 11.76970183 7.51384483 0.72810324 5.80650216 8.83135383 2.66823004 7.77329839 0.68583903 2.67171729 9.74804096 4.81318696 4.58459019 7.77610757 2.09296426 4.58981903 9.70908217 3.44369531 2.71520285 13.64625422 4.69198424 4.64451387 13.61411502 3.33883713 2.68068671 11.59590458 0.72485675 2.64293169 5.80184696 4.79011520 4.60958018 11.61212272 2.08704007 4.55851573 5.78693388 3.40448112 2.67091550 7.78725844 6.11564355 2.67316891 9.71117108 10.17969592 4.58653493 7.79094771 7.51327685 4.59128560 9.75921640 8.80723551 2.67903585 13.58453731 10.31228416 4.58681487 13.63771093 8.94530199 2.67309672 11.73116599 6.10783324 2.64270295 5.78301667 10.21658097 4.59538712 11.73913995 7.50476072 4.55808154 5.80235247 8.83169878 4.59362798 16.65569236 8.06071584 2.72886409 15.00344906 5.63481134 0.85094327 14.93319975 2.30267835 2.55977303 4.50409549 5.86678018 0.64245147 4.47700431 2.34137637 2.77478353 14.91039199 0.50799429 0.91068587 15.14482346 8.11822918 2.55900941 4.47598468 0.44494983 0.64452641 4.51575947 7.74603367 6.49907266 15.05836158 5.66396855 4.70508654 14.93297410 2.29476109 6.39052730 4.50711995 5.86891317 4.47529952 4.47749285 2.34120525 6.60298621 14.93788206 0.48094817 4.54214428 15.03371894 8.06663905 6.39099475 4.47824453 0.44391584 4.47517162 4.51111895 7.74732602 0.08735804 15.02796026 1.64787669 7.15104959 4.42448891 6.52112473 1.40058839 4.38919229 1.68878681 2.00746844 15.03261877 1.15226040 0.15372907 15.74760348 8.00881111 7.14878913 4.39125461 1.09719986 1.40564910 4.42866343 7.09500858 7.20415449 15.73895027 5.61350127 3.93006260 15.03079401 1.65296229 3.32010942 4.42010571 6.51878821 5.23316279 4.39109708 1.68808813 5.83633535 15.03909721 1.13347834 3.31713912 4.39016811 1.09797136 5.23625685 4.42755921 7.09575678 3.45276772 18.32911621 6.96559164 3.51182393 17.28921636 6.92430949 6.13121849 17.06061854 7.79715205 2.90171994 17.23022025 4.25852440 4.29232224 17.21247570 9.52619484 0.98768363 16.91915119 5.86915820 3.40642826 20.06566765 7.04970005 4.41632783 19.87807040 5.78029440 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184 maximum and minimum number of plane-waves per node : 38281 38132 maximum number of plane-waves: 38281 maximum index in each direction: IXMAX= 12 IYMAX= 41 IZMAX= 17 IXMIN= -12 IYMIN= -41 IZMIN= -18 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 50 to avoid them WARNING: aliasing errors must be expected set NGY to 168 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 810213. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9198. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2347 Maximum index for augmentation-charges 4214 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2096739E+04 (-0.1159978E+05) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.63268122 -Hartree energ DENC = -36227.32077151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79170242 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02298048 eigenvalues EBANDS = -530.47447869 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.73946682 eV energy without entropy = 2096.71648634 energy(sigma->0) = 2096.73180666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2236138E+04 (-0.2149261E+04) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.63268122 -Hartree energ DENC = -36227.32077151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79170242 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00344143 eigenvalues EBANDS = -2766.59284514 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.39843868 eV energy without entropy = -139.40188012 energy(sigma->0) = -139.39958583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3223227E+03 (-0.3186829E+03) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.63268122 -Hartree energ DENC = -36227.32077151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79170242 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02614375 eigenvalues EBANDS = -3088.93824057 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.72113179 eV energy without entropy = -461.74727554 energy(sigma->0) = -461.72984637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1373399E+02 (-0.1343258E+02) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.63268122 -Hartree energ DENC = -36227.32077151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79170242 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01509674 eigenvalues EBANDS = -3102.63098747 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.45511918 eV energy without entropy = -475.44002244 energy(sigma->0) = -475.45008694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2108 total energy-change (2. order) :-0.5346934E+00 (-0.5343722E+00) number of electron 325.9999621 magnetization augmentation part 12.3588002 magnetization Broyden mixing: rms(total) = 0.43447E+01 rms(broyden)= 0.43416E+01 rms(prec ) = 0.45514E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.63268122 -Hartree energ DENC = -36227.32077151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79170242 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01954619 eigenvalues EBANDS = -3103.16123145 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.98981262 eV energy without entropy = -475.97026643 energy(sigma->0) = -475.98329722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.1842182E+02 (-0.1994203E+02) number of electron 325.9999696 magnetization augmentation part 7.8824576 magnetization Broyden mixing: rms(total) = 0.41211E+01 rms(broyden)= 0.41192E+01 rms(prec ) = 0.45202E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5384 0.5384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.63268122 -Hartree energ DENC = -36613.50351233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.16035383 PAW double counting = 19965.82293037 -19297.46820375 entropy T*S EENTRO = 0.02326371 eigenvalues EBANDS = -2719.11737692 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -457.56798967 eV energy without entropy = -457.59125338 energy(sigma->0) = -457.57574424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5672784E+01 (-0.4192551E+01) number of electron 325.9999659 magnetization augmentation part 9.5974198 magnetization Broyden mixing: rms(total) = 0.21879E+01 rms(broyden)= 0.21853E+01 rms(prec ) = 0.23281E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7631 1.1620 0.3642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.63268122 -Hartree energ DENC = -36653.08644779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.55716891 PAW double counting = 23588.44873714 -22918.05091155 entropy T*S EENTRO = -0.02072118 eigenvalues EBANDS = -2674.25758655 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -451.89520560 eV energy without entropy = -451.87448442 energy(sigma->0) = -451.88829854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) : 0.6498450E+01 (-0.9867551E+00) number of electron 325.9999679 magnetization augmentation part 9.1435755 magnetization Broyden mixing: rms(total) = 0.11066E+01 rms(broyden)= 0.10990E+01 rms(prec ) = 0.11297E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8868 1.3945 0.9020 0.3637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.63268122 -Hartree energ DENC = -36697.12061212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.39123321 PAW double counting = 29109.06252180 -28439.59329996 entropy T*S EENTRO = -0.01976197 eigenvalues EBANDS = -2627.63139163 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.39675523 eV energy without entropy = -445.37699326 energy(sigma->0) = -445.39016791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.6650784E+00 (-0.4637502E+00) number of electron 325.9999689 magnetization augmentation part 9.1639139 magnetization Broyden mixing: rms(total) = 0.66826E+00 rms(broyden)= 0.66601E+00 rms(prec ) = 0.68599E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9335 1.7180 0.3682 0.8238 0.8238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.63268122 -Hartree energ DENC = -36723.72221638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.37791195 PAW double counting = 32314.94267090 -31645.67840055 entropy T*S EENTRO = -0.01825878 eigenvalues EBANDS = -2603.14793943 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.73167686 eV energy without entropy = -444.71341808 energy(sigma->0) = -444.72559060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) : 0.3141877E+00 (-0.8308899E-01) number of electron 325.9999683 magnetization augmentation part 9.1417556 magnetization Broyden mixing: rms(total) = 0.32067E+00 rms(broyden)= 0.31948E+00 rms(prec ) = 0.32924E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0851 2.2579 1.1026 1.1026 0.3660 0.5964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.63268122 -Hartree energ DENC = -36742.69988804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.41859012 PAW double counting = 33991.55496399 -33322.33624248 entropy T*S EENTRO = -0.02034739 eigenvalues EBANDS = -2585.84912082 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41748920 eV energy without entropy = -444.39714181 energy(sigma->0) = -444.41070674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.2777221E-01 (-0.3146758E-01) number of electron 325.9999683 magnetization augmentation part 9.1739272 magnetization Broyden mixing: rms(total) = 0.10628E+00 rms(broyden)= 0.10541E+00 rms(prec ) = 0.11949E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0732 2.2682 1.3171 0.3658 0.9280 0.9280 0.6319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.63268122 -Hartree energ DENC = -36759.44900259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.08646410 PAW double counting = 35147.00021904 -34477.63594348 entropy T*S EENTRO = -0.02792660 eigenvalues EBANDS = -2570.87808287 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38971699 eV energy without entropy = -444.36179038 energy(sigma->0) = -444.38040812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.6171794E-02 (-0.1633738E-01) number of electron 325.9999688 magnetization augmentation part 9.0691197 magnetization Broyden mixing: rms(total) = 0.17952E+00 rms(broyden)= 0.17825E+00 rms(prec ) = 0.19166E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0884 2.2482 2.0208 0.3650 0.8149 0.8149 0.7286 0.6264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.63268122 -Hartree energ DENC = -36758.36589071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22111484 PAW double counting = 35127.41885647 -34457.98577373 entropy T*S EENTRO = -0.02524906 eigenvalues EBANDS = -2572.17350203 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39588878 eV energy without entropy = -444.37063973 energy(sigma->0) = -444.38747243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.1081902E-01 (-0.2496523E-01) number of electron 325.9999683 magnetization augmentation part 9.1799074 magnetization Broyden mixing: rms(total) = 0.92028E-01 rms(broyden)= 0.89917E-01 rms(prec ) = 0.10171E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1151 2.3361 2.3361 0.9725 0.9725 0.8803 0.6411 0.3634 0.4192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.63268122 -Hartree energ DENC = -36759.35924712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21987836 PAW double counting = 35003.15384302 -34333.59970357 entropy T*S EENTRO = -0.02690760 eigenvalues EBANDS = -2571.28748827 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38506976 eV energy without entropy = -444.35816216 energy(sigma->0) = -444.37610056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.7522791E-03 (-0.1089147E-02) number of electron 325.9999684 magnetization augmentation part 9.1620506 magnetization Broyden mixing: rms(total) = 0.26621E-01 rms(broyden)= 0.26315E-01 rms(prec ) = 0.30726E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1163 2.3896 2.2194 1.3616 0.9221 0.9221 0.7813 0.6566 0.3637 0.4304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.63268122 -Hartree energ DENC = -36759.13047094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26658084 PAW double counting = 34923.19773540 -34253.61864941 entropy T*S EENTRO = -0.01892147 eigenvalues EBANDS = -2571.59514733 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38431748 eV energy without entropy = -444.36539601 energy(sigma->0) = -444.37801032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.3544960E-02 (-0.2455824E-03) number of electron 325.9999685 magnetization augmentation part 9.1530032 magnetization Broyden mixing: rms(total) = 0.12986E-01 rms(broyden)= 0.12825E-01 rms(prec ) = 0.16260E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1415 2.5995 2.0271 1.5839 0.9916 0.9916 1.0487 0.6888 0.6888 0.3637 0.4316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.63268122 -Hartree energ DENC = -36760.45114428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36208425 PAW double counting = 34950.17851287 -34280.61980591 entropy T*S EENTRO = -0.01912982 eigenvalues EBANDS = -2570.35293498 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38786244 eV energy without entropy = -444.36873262 energy(sigma->0) = -444.38148583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2821445E-02 (-0.1433593E-03) number of electron 325.9999685 magnetization augmentation part 9.1440536 magnetization Broyden mixing: rms(total) = 0.77100E-02 rms(broyden)= 0.74755E-02 rms(prec ) = 0.96685E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1941 2.7722 2.2472 2.0747 0.8902 0.8902 0.9829 0.9829 0.8438 0.6575 0.3637 0.4297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.63268122 -Hartree energ DENC = -36761.20979543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40552663 PAW double counting = 34953.81316287 -34284.25247113 entropy T*S EENTRO = -0.01956932 eigenvalues EBANDS = -2569.64209294 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39068388 eV energy without entropy = -444.37111457 energy(sigma->0) = -444.38416078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.2464691E-02 (-0.4599868E-04) number of electron 325.9999685 magnetization augmentation part 9.1437084 magnetization Broyden mixing: rms(total) = 0.56938E-02 rms(broyden)= 0.56722E-02 rms(prec ) = 0.71463E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2450 3.1318 2.4324 2.0878 1.0252 1.0252 1.0385 0.9979 0.9979 0.7422 0.6673 0.3637 0.4308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.63268122 -Hartree energ DENC = -36761.65000832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41470451 PAW double counting = 34934.22956555 -34264.66990981 entropy T*S EENTRO = -0.01965496 eigenvalues EBANDS = -2569.21240097 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39314858 eV energy without entropy = -444.37349361 energy(sigma->0) = -444.38659692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.2016114E-02 (-0.4433393E-04) number of electron 325.9999685 magnetization augmentation part 9.1446233 magnetization Broyden mixing: rms(total) = 0.61735E-02 rms(broyden)= 0.61583E-02 rms(prec ) = 0.69969E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2608 3.5086 2.4757 2.1604 1.2158 1.2158 0.9733 0.9733 0.8253 0.8253 0.7595 0.6634 0.3637 0.4302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.63268122 -Hartree energ DENC = -36761.87102177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41183992 PAW double counting = 34922.99877957 -34253.43742863 entropy T*S EENTRO = -0.01981030 eigenvalues EBANDS = -2568.99207891 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39516469 eV energy without entropy = -444.37535439 energy(sigma->0) = -444.38856126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1708961E-02 (-0.2788443E-04) number of electron 325.9999685 magnetization augmentation part 9.1474275 magnetization Broyden mixing: rms(total) = 0.28787E-02 rms(broyden)= 0.28662E-02 rms(prec ) = 0.33141E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3216 3.7780 2.4683 2.4683 1.0663 1.0663 1.2770 1.2770 0.9431 0.9431 0.9903 0.7671 0.6634 0.3637 0.4305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.63268122 -Hartree energ DENC = -36762.12394498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41002215 PAW double counting = 34920.15752429 -34250.59423919 entropy T*S EENTRO = -0.01963609 eigenvalues EBANDS = -2568.74115526 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39687365 eV energy without entropy = -444.37723756 energy(sigma->0) = -444.39032829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.9575209E-03 (-0.1143421E-04) number of electron 325.9999685 magnetization augmentation part 9.1480894 magnetization Broyden mixing: rms(total) = 0.16360E-02 rms(broyden)= 0.16283E-02 rms(prec ) = 0.19155E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4297 5.1011 2.7519 2.5837 1.6014 1.1889 1.1889 1.0483 0.9694 0.9694 0.9200 0.9200 0.7422 0.6658 0.3637 0.4305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.63268122 -Hartree energ DENC = -36762.33338414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41105440 PAW double counting = 34927.04092501 -34257.47610234 entropy T*S EENTRO = -0.01956860 eigenvalues EBANDS = -2568.53531092 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39783117 eV energy without entropy = -444.37826257 energy(sigma->0) = -444.39130830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.5287280E-03 (-0.7087503E-05) number of electron 325.9999685 magnetization augmentation part 9.1483670 magnetization Broyden mixing: rms(total) = 0.29027E-02 rms(broyden)= 0.28928E-02 rms(prec ) = 0.31889E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4341 5.4116 2.7795 2.5668 1.7917 1.0950 1.0950 1.0899 1.0899 1.0451 1.0451 0.3637 0.4305 0.9383 0.6638 0.7695 0.7695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.63268122 -Hartree energ DENC = -36762.54120151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41439192 PAW double counting = 34933.36937867 -34263.80571221 entropy T*S EENTRO = -0.01947552 eigenvalues EBANDS = -2568.33029667 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39835990 eV energy without entropy = -444.37888438 energy(sigma->0) = -444.39186806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1288 total energy-change (2. order) :-0.1110308E-03 (-0.1257677E-05) number of electron 325.9999685 magnetization augmentation part 9.1476899 magnetization Broyden mixing: rms(total) = 0.13817E-02 rms(broyden)= 0.13775E-02 rms(prec ) = 0.15212E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4657 5.7816 2.9192 2.3523 2.0705 1.3788 1.3788 1.0176 1.0176 1.0293 0.9864 0.9864 0.8975 0.8975 0.3637 0.7435 0.6650 0.4305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.63268122 -Hartree energ DENC = -36762.54380635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41322518 PAW double counting = 34932.99343492 -34263.42988173 entropy T*S EENTRO = -0.01954614 eigenvalues EBANDS = -2568.32645224 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39847093 eV energy without entropy = -444.37892479 energy(sigma->0) = -444.39195555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1360 total energy-change (2. order) :-0.1099918E-03 (-0.1852261E-05) number of electron 325.9999685 magnetization augmentation part 9.1476678 magnetization Broyden mixing: rms(total) = 0.11264E-02 rms(broyden)= 0.11251E-02 rms(prec ) = 0.12298E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4858 6.1870 2.9724 2.2779 2.2779 1.3725 1.3725 1.2360 1.2360 0.3637 0.9882 0.9882 0.4305 0.9493 0.9493 0.6649 0.8968 0.8425 0.7378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.63268122 -Hartree energ DENC = -36762.55105426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41128899 PAW double counting = 34931.58269481 -34262.01931882 entropy T*S EENTRO = -0.01956562 eigenvalues EBANDS = -2568.31718144 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39858092 eV energy without entropy = -444.37901530 energy(sigma->0) = -444.39205905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.5611473E-04 (-0.5009741E-06) number of electron 325.9999685 magnetization augmentation part 9.1474304 magnetization Broyden mixing: rms(total) = 0.34077E-03 rms(broyden)= 0.33192E-03 rms(prec ) = 0.38622E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5304 6.8347 3.2020 2.5011 2.5011 1.2100 1.2100 1.2869 1.2869 1.2372 0.3637 0.9892 0.9892 0.4305 0.8968 0.8968 0.9921 0.6647 0.7472 0.8368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.63268122 -Hartree energ DENC = -36762.57600241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41168896 PAW double counting = 34931.69904919 -34262.13542966 entropy T*S EENTRO = -0.01959618 eigenvalues EBANDS = -2568.29290236 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39863704 eV energy without entropy = -444.37904085 energy(sigma->0) = -444.39210498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.5085632E-04 (-0.5995847E-06) number of electron 325.9999685 magnetization augmentation part 9.1472204 magnetization Broyden mixing: rms(total) = 0.33427E-03 rms(broyden)= 0.33010E-03 rms(prec ) = 0.36545E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5328 7.0791 3.2243 2.4344 2.4344 1.7360 1.1706 1.1706 1.2920 1.2920 0.9882 0.9882 0.3637 0.4305 0.9779 0.9779 1.0154 0.8396 0.8396 0.6651 0.7371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.63268122 -Hartree energ DENC = -36762.60897485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41253714 PAW double counting = 34932.30558178 -34262.74206322 entropy T*S EENTRO = -0.01961479 eigenvalues EBANDS = -2568.26070937 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39868789 eV energy without entropy = -444.37907310 energy(sigma->0) = -444.39214963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1296693E-04 (-0.9359019E-07) number of electron 325.9999685 magnetization augmentation part 9.1472063 magnetization Broyden mixing: rms(total) = 0.23681E-03 rms(broyden)= 0.23670E-03 rms(prec ) = 0.26626E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5682 7.2267 3.2565 2.7716 2.1878 1.8108 1.5826 1.5826 1.2294 1.2294 1.2825 0.3637 0.9991 0.9991 0.4305 0.9612 0.9612 0.9106 0.9106 0.6650 0.7400 0.8310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.63268122 -Hartree energ DENC = -36762.61927766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41292574 PAW double counting = 34932.42988093 -34262.86668543 entropy T*S EENTRO = -0.01961299 eigenvalues EBANDS = -2568.25048688 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39870086 eV energy without entropy = -444.37908787 energy(sigma->0) = -444.39216320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.2260679E-04 (-0.2977888E-06) number of electron 325.9999685 magnetization augmentation part 9.1472718 magnetization Broyden mixing: rms(total) = 0.34086E-03 rms(broyden)= 0.34000E-03 rms(prec ) = 0.35750E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5677 7.3443 3.5125 2.8833 2.2687 1.8414 1.8414 1.1501 1.1501 1.3509 1.3509 0.3637 0.4305 0.9993 0.9993 0.9732 0.9732 1.0299 0.9093 0.9093 0.6650 0.7402 0.8039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.63268122 -Hartree energ DENC = -36762.63179787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41306305 PAW double counting = 34932.15018412 -34262.58707402 entropy T*S EENTRO = -0.01960116 eigenvalues EBANDS = -2568.23805302 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39872347 eV energy without entropy = -444.37912231 energy(sigma->0) = -444.39218975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.5010701E-05 (-0.1146930E-06) number of electron 325.9999685 magnetization augmentation part 9.1472718 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.63268122 -Hartree energ DENC = -36762.63486999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41295522 PAW double counting = 34932.14135308 -34262.57791906 entropy T*S EENTRO = -0.01960141 eigenvalues EBANDS = -2568.23520175 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39872848 eV energy without entropy = -444.37912707 energy(sigma->0) = -444.39219467 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -89.5824 2 -89.6256 3 -89.5804 4 -89.5941 5 -89.7142 6 -89.7364 7 -89.4580 8 -89.9286 9 -89.4572 10 -89.9204 11 -90.5467 12 -89.5575 13 -89.5997 14 -89.5647 15 -89.6400 16 -89.7192 17 -89.7230 18 -89.5655 19 -89.9205 20 -89.5771 21 -89.9301 22 -89.5790 23 -89.6345 24 -89.5816 25 -89.5949 26 -89.8596 27 -89.7061 28 -89.4324 29 -89.9284 30 -89.4497 31 -89.9213 32 -89.5609 33 -89.5979 34 -89.5608 35 -89.6388 36 -89.6688 37 -89.8431 38 -89.5909 39 -89.9184 40 -89.5992 41 -89.9266 42 -90.4863 43 -76.5680 44 -76.5841 45 -76.7210 46 -76.7260 47 -76.5090 48 -76.3197 49 -76.7251 50 -76.7243 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0.78884 13.60320 3.33673 0.000124 0.009082 0.019531 6.51885 11.60992 0.70210 -0.012296 0.000717 0.001520 6.47440 5.80404 4.79118 0.001239 -0.001824 -0.000721 0.76092 11.60337 2.09192 0.019901 0.014769 0.017977 0.72643 5.78605 3.40491 0.002168 0.002725 -0.002048 2.57255 16.61986 5.69290 0.035460 -0.029846 0.136475 6.50368 7.79089 6.11808 -0.002647 -0.010703 -0.005207 6.50942 9.71426 10.17559 -0.004520 -0.029374 0.003102 0.75688 7.79993 7.51533 -0.002625 -0.014029 -0.006474 0.76030 9.77517 8.80216 0.010102 -0.002480 -0.004566 6.52313 13.60611 10.28868 0.005028 -0.003916 -0.011847 0.77393 13.70409 8.93174 0.006453 0.060608 -0.048401 6.51336 11.74939 6.10040 -0.000625 -0.000332 0.019091 6.47469 5.78528 10.21523 0.000880 0.006452 0.006288 0.75673 11.76970 7.51384 0.006026 0.017717 0.004042 0.72810 5.80650 8.83135 0.000206 -0.003881 0.003033 2.66823 7.77330 0.68584 0.006079 -0.000753 0.014784 2.67172 9.74804 4.81319 0.001041 0.013907 0.018543 4.58459 7.77611 2.09296 0.004217 -0.006649 -0.009801 4.58982 9.70908 3.44370 0.003024 -0.024945 -0.007184 2.71520 13.64625 4.69198 0.010399 -0.047808 -0.022151 4.64451 13.61412 3.33884 -0.019067 -0.000466 0.017396 2.68069 11.59590 0.72486 0.005846 0.010572 -0.029019 2.64293 5.80185 4.79012 0.002713 -0.010256 -0.003518 4.60958 11.61212 2.08704 -0.024386 0.021924 0.043195 4.55852 5.78693 3.40448 0.005458 0.009830 -0.004537 2.67092 7.78726 6.11564 0.002565 -0.006856 -0.000625 2.67317 9.71117 10.17970 0.005757 -0.016208 0.007772 4.58653 7.79095 7.51328 0.003915 -0.003222 0.003090 4.59129 9.75922 8.80724 -0.006524 -0.000564 -0.001316 2.67904 13.58454 10.31228 -0.018014 0.011086 -0.004935 4.58681 13.63771 8.94530 -0.020922 -0.024308 0.018072 2.67310 11.73117 6.10783 0.004627 0.022003 0.011219 2.64270 5.78302 10.21658 0.001700 0.001473 0.005921 4.59539 11.73914 7.50476 -0.004204 0.013887 -0.000959 4.55808 5.80235 8.83170 0.004236 -0.007230 0.002786 4.59363 16.65569 8.06072 -0.111133 0.030077 -0.173012 2.72886 15.00345 5.63481 0.034741 -0.027693 -0.005881 0.85094 14.93320 2.30268 0.003293 -0.003374 0.006322 2.55977 4.50410 5.86678 -0.001039 -0.003964 -0.000896 0.64245 4.47700 2.34138 -0.001440 0.001532 0.002370 2.77478 14.91039 0.50799 0.015884 -0.011434 0.000366 0.91069 15.14482 8.11823 0.106919 -0.172052 0.064869 2.55901 4.47598 0.44495 -0.001590 -0.001624 -0.002838 0.64453 4.51576 7.74603 -0.002295 0.000669 0.002354 6.49907 15.05836 5.66397 0.001136 0.008267 -0.019428 4.70509 14.93297 2.29476 0.005215 -0.008364 0.002643 6.39053 4.50712 5.86891 -0.001094 0.001386 -0.001177 4.47530 4.47749 2.34121 -0.000140 0.005708 0.003323 6.60299 14.93788 0.48095 -0.009715 -0.007357 0.001129 4.54214 15.03372 8.06664 -0.008958 -0.085372 -0.020784 6.39099 4.47824 0.44392 0.000184 0.005222 -0.004290 4.47517 4.51112 7.74733 -0.001268 -0.005398 0.003482 0.08736 15.02796 1.64788 -0.004423 -0.003833 0.010548 7.15105 4.42449 6.52112 0.004469 0.000901 0.001913 1.40059 4.38919 1.68879 0.004008 0.002720 0.000667 2.00747 15.03262 1.15226 -0.000367 -0.020248 -0.007360 0.15373 15.74760 8.00881 -0.167416 0.076697 -0.003110 7.14879 4.39125 1.09720 0.002554 0.003196 -0.001043 1.40565 4.42866 7.09501 0.003972 0.003237 -0.000196 7.20415 15.73895 5.61350 -0.040109 -0.027305 -0.005147 3.93006 15.03079 1.65296 -0.001452 -0.000691 0.006028 3.32011 4.42011 6.51879 0.003913 0.001594 0.003241 5.23316 4.39110 1.68809 0.002661 0.001468 0.000098 5.83634 15.03910 1.13348 0.005047 0.005053 0.003173 3.31714 4.39017 1.09797 0.002084 0.000843 -0.000194 5.23626 4.42756 7.09576 0.003837 -0.001041 -0.001340 3.45277 18.32912 6.96559 0.009785 0.040786 -0.015392 3.51182 17.28922 6.92431 -0.018186 -0.017440 0.068066 6.13122 17.06062 7.79715 0.010170 0.020256 0.037687 2.90172 17.23022 4.25852 0.021627 0.030181 -0.073018 4.29232 17.21248 9.52619 0.009283 0.031315 0.017001 0.98768 16.91915 5.86916 0.082840 0.063083 -0.048100 3.40643 20.06567 7.04970 0.014335 0.039101 -0.023030 4.41633 19.87807 5.78029 0.015788 0.119694 -0.014777 ----------------------------------------------------------------------------------- total drift: 0.027165 0.031065 -0.004906 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3987284766 eV energy without entropy= -444.3791270708 energy(sigma->0) = -444.39219467 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.705 2 0.723 0.926 0.061 1.710 3 0.724 0.925 0.057 1.706 4 0.723 0.933 0.062 1.718 5 0.704 0.926 0.164 1.794 6 0.709 0.929 0.151 1.788 7 0.725 0.942 0.060 1.727 8 0.706 0.915 0.148 1.769 9 0.725 0.942 0.060 1.728 10 0.706 0.917 0.148 1.771 11 0.628 0.954 0.484 2.066 12 0.725 0.926 0.057 1.708 13 0.723 0.932 0.062 1.717 14 0.725 0.926 0.057 1.708 15 0.724 0.923 0.061 1.707 16 0.709 0.930 0.151 1.791 17 0.705 0.923 0.162 1.789 18 0.725 0.921 0.056 1.702 19 0.706 0.917 0.148 1.771 20 0.726 0.917 0.055 1.698 21 0.706 0.915 0.148 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.926 0.061 1.710 24 0.724 0.925 0.057 1.705 25 0.723 0.932 0.062 1.717 26 0.704 0.919 0.165 1.788 27 0.710 0.926 0.151 1.787 28 0.725 0.943 0.060 1.728 29 0.706 0.916 0.148 1.770 30 0.725 0.940 0.059 1.725 31 0.706 0.917 0.148 1.771 32 0.725 0.927 0.057 1.709 33 0.723 0.931 0.062 1.716 34 0.725 0.927 0.057 1.709 35 0.723 0.925 0.061 1.709 36 0.709 0.931 0.152 1.793 37 0.704 0.921 0.167 1.792 38 0.724 0.921 0.056 1.702 39 0.706 0.917 0.148 1.772 40 0.724 0.920 0.056 1.701 41 0.706 0.916 0.148 1.770 42 0.628 0.957 0.488 2.072 43 1.236 2.977 0.005 4.218 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.936 0.009 4.192 48 1.245 2.942 0.010 4.197 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.245 2.941 0.010 4.196 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.190 56 1.235 2.980 0.005 4.220 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.149 0.006 0.000 0.155 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.152 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.145 0.004 0.000 0.149 74 0.959 2.263 0.008 3.230 75 1.472 3.753 0.005 5.231 76 1.474 3.751 0.006 5.231 77 1.474 3.751 0.006 5.230 78 1.471 3.755 0.005 5.231 79 1.503 3.558 0.004 5.064 80 1.505 3.544 0.004 5.053 -------------------------------------------------- tot 61.82 110.42 5.01 177.25 total amount of memory used by VASP MPI-rank0 810213. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9198. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 746.869 User time (sec): 745.141 System time (sec): 1.728 Elapsed time (sec): 747.250 Maximum memory used (kb): 1576116. Average memory used (kb): N/A Minor page faults: 176777 Major page faults: 0 Voluntary context switches: 9743